N-butyl-N-[(2-methylphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 425525
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O/c1-3-4-14-26(18-21-11-6-5-10-19(21)2)23(27)22(25-15-7-8-16-25)20-12-9-13-24-17-20/h5-6,9-13,17,22H,3-4,7-8,14-16,18H2,1-2H3
• InChIKey: GSOWTRMRALKQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-methylphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-butyl-N-[(2-methylphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-butyl-N-(2-methylbenzyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0662396
• LogD (pH = 7.4): 3.6761167
• Log P: 3.9949102
• 摩尔折射率: 110.9577 cm^3
• 极化性: 43.07062 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8